Information card for entry 1505052

Structure parameters

• Formula: C9 H18 N2 O4 S
• Calculated formula: C9 H18 N2 O4 S
• SMILES: S(=O)(=O)([O-])OC.n1(C)cc[n+](CCCC)c1
• Title of publication: Ions at the Surface of a Room-Temperature Ionic Liquid
• Authors of publication: Santos, C.S.; Rivera-Rubero, S.; Dibrov, S.; Baldelli, S.
• Journal of publication: Journal of Physical Chemistry C
• Year of publication: 2007
• Journal volume: 111
• Journal issue: 21
• Pages of publication: 7682
• a: 8.624 ± 0.015 Å
• b: 20.82 ± 0.04 Å
• c: 7.967 ± 0.014 Å
• α: 90°
• β: 113.38 ± 0.05°
• γ: 90°
• Cell volume: 1313 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0929
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1626
• Weighted residual factors for all reflections included in the refinement: 0.1839
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No